schrodinger.application.jaguar.user_config module¶
User profiles and configuration support for Jaguar input files
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exception
schrodinger.application.jaguar.user_config.
JaguarConfigError
¶ Bases:
Exception
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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schrodinger.application.jaguar.user_config.
get_config_filename
()¶ Return path to Jaguar config file
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schrodinger.application.jaguar.user_config.
preprocess_infile
(infile, outfile)¶ Preprocess macros in file <infile> and write postprocessed file <outfile>. If files names are the same, <infile> is overwritten.
Parameters: - infile (str) – name of file to be preprocessed
- outfile (str) – name of postprocessed file
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schrodinger.application.jaguar.user_config.
get_macro
(name, reread=False)¶ Return the dictionary of keywords set by the jaguar macro called name. If the macro does not exist, a ValueError is thrown.
The function will lazily initialize the global _macros variable.
Parameters: - name (str) – name of macro to convert into a dictionary
- reread (bool) – whether the configuration file should be re-read
Returns: dictionary of jaguar keywords
Return type: dict
Raises: - ValueError – if name is not in the dictionary of known macros
- JaguarConfigError – if there are problems with the config file